LAMMPS (22 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# demo for atom style template simulating a cyclohexane methane mixture
# part 2: continuing from data file

units real
boundary p p p
molecule cychex cyclohexane.mol
Read molecule template cychex:
  1 molecules
  6 atoms with max type 1
  6 bonds with max type 1
  6 angles with max type 1
  6 dihedrals with max type 1
  0 impropers with max type 0
atom_style template cychex

pair_style lj/cut 12.0
pair_modify mix geometric tail yes
bond_style harmonic
angle_style harmonic
dihedral_style harmonic

read_data template-mix.data
Reading data file ...
  orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  3872 atoms
  reading velocities ...
  3872 velocities
  3072 template bonds
  3072 template angles
  3072 template dihedrals
  read_data CPU = 0.016 seconds

thermo 100

fix 1 all nvt temp 300.0 300.0 1.0
# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu
run 2000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 14
  ghost atom cutoff = 14
  binsize = 7, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0    297.79426   -4928.7403    1686.5107    193.93377    11481.089 
     100    298.75004   -4870.5672    1619.1613     195.7859    8813.1304 
     200    296.49886   -4884.3039    1747.4798    284.39198    11537.322 
     300    295.24937   -4850.2788    1642.4584    198.97822     9160.666 
     400    297.73321   -4952.9967    1660.6439    143.10604    10751.859 
     500    293.58308   -4984.2337    1625.8355    29.173529    9530.8826 
     600    299.50756    -4999.965    1588.0327    44.000269    9233.8621 
     700    295.64728   -4958.2253    1646.2011    99.365838    11089.418 
     800     303.5841   -4895.0575    1719.7373    327.65045    8451.8685 
     900    300.80754   -5033.4853    1727.4591    164.90648    11497.526 
    1000    300.66472   -4887.4356    1763.3231    345.17233    8454.9551 
    1100    300.94922   -5003.5731    1766.1276    235.12197     11176.28 
    1200    299.81632   -4944.4257    1705.2357    220.30525    8879.3201 
    1300    299.95466   -5009.4367    1637.1947    88.849661    10379.762 
    1400    300.32601    -4999.539    1735.8132    201.65057    9698.2178 
    1500    304.10398    -4997.213    1627.5651    139.32157    9299.5337 
    1600     299.2676   -4960.8958    1746.7172    238.98516    10914.415 
    1700    293.13408   -5034.7742    1742.2452    89.861851    8213.6882 
    1800     301.9386   -5068.1221     1755.577    171.43863    11229.315 
    1900    297.67412     -5012.48    1734.5634    156.86041    8116.1348 
    2000    296.14819   -5089.1034    1774.3987    102.46517    10858.209 
Loop time of 15.3795 on 1 procs for 2000 steps with 3872 atoms

Performance: 11.236 ns/day, 2.136 hours/ns, 130.043 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.905     | 13.905     | 13.905     |   0.0 | 90.41
Bond    | 0.58069    | 0.58069    | 0.58069    |   0.0 |  3.78
Neigh   | 0.69766    | 0.69766    | 0.69766    |   0.0 |  4.54
Comm    | 0.08196    | 0.08196    | 0.08196    |   0.0 |  0.53
Output  | 0.00052444 | 0.00052444 | 0.00052444 |   0.0 |  0.00
Modify  | 0.077644   | 0.077644   | 0.077644   |   0.0 |  0.50
Other   |            | 0.03568    |            |       |  0.23

Nlocal:        3872.00 ave        3872 max        3872 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        11633.0 ave       11633 max       11633 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:       770365.0 ave      770365 max      770365 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 770365
Ave neighs/atom = 198.95790
Ave special neighs/atom = 3.9669421
Neighbor list builds = 35
Dangerous builds = 0
Total wall time: 0:00:15
